2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione

C19H15FN2O3 — CID 66770701

IUPAC2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
SMILESCN(C)C=C(C(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15FN2O3/c1-21(2)11-16(17(23)12-7-9-13(20)10-8-12)22-18(24)14-5-3-4-6-15(14)19(22)25/h3-11H,1-2H3
InChIKeyCTKIHABGYIGASY-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.71
Rot. Bonds4

About 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione

2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione (PubChem CID 66770701) has the molecular formula C19H15FN2O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
PubChem CID66770701
Molecular FormulaC19H15FN2O3
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
SMILESCN(C)C=C(C(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H15FN2O3/c1-21(2)11-16(17(23)12-7-9-13(20)10-8-12)22-18(24)14-5-3-4-6-15(14)19(22)25/h3-11H,1-2H3
InChIKeyCTKIHABGYIGASY-UHFFFAOYSA-N
XLogP2.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-3-(3-chlorophenyl)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione
CID 66677509
2-(4-fluorobenzoyl)isoindole-1,3-dione
CID 3643646
2-[2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]sulfonylethyl]isoindole-1,3-dione
CID 70352218
3-(dimethylamino)-1-(4-fluorophenyl)-2-methylprop-2-en-1-one
CID 123608468
(2E)-2-(dimethylaminomethylidene)-1-(4-fluorophenyl)butane-1,3-dione
CID 70568028
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(1-phenyltetrazol-5-yl)prop-2-en-1-one
CID 93017072
(Z)-3-(dimethylamino)-1-phenyl-2-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 143932648
2-(4-fluorophenyl)-N,N-dimethylprop-1-en-1-amine
CID 174492825
6-[(E)-3-(dimethylamino)-2-methylprop-2-enoyl]-3-(4-fluorophenyl)-1,9-dimethylpyrido[2,3-b]indol-2-one
CID 66998227
2-[(E)-5-benzoyl-6-(dimethylamino)-4-oxohex-5-enyl]isoindole-1,3-dione
CID 11234686
3-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-N-methylpropanamide
CID 94626265
(Z)-1-(4-fluorophenyl)-3-phenyl-2-pyrazol-1-ylprop-2-en-1-one
CID 178068038

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione (CID 66770701) is 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione is CN(C)C=C(C(=O)c1ccc(F)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
The InChIKey is CTKIHABGYIGASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O3/c1-21(2)11-16(17(23)12-7-9-13(20)10-8-12)22-18(24)14-5-3-4-6-15(14)19(22)25/h3-11H,1-2H3.
What are the key properties of 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione?
2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione has a molecular weight of 338.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 66770701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).